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Geometry for C6H6 (Dewar Benzene) 1A1 C2V

1910171554
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H INChIKey=CTLSARLLLBZBRV-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7889 0.5233   0.0000 0.7889 0.5233
C2 0.0000 -0.7889 0.5233   0.0000 -0.7889 0.5233
H3 0.0000 1.3537 1.4664   0.0000 1.3537 1.4664
H4 0.0000 -1.3537 1.4664   0.0000 -1.3537 1.4664
C5 -1.3070 0.6732 -0.2651   -1.3070 0.6732 -0.2651
C6 1.3070 0.6732 -0.2651   1.3070 0.6732 -0.2651
C7 1.3070 -0.6732 -0.2651   1.3070 -0.6732 -0.2651
C8 -1.3070 -0.6732 -0.2651   -1.3070 -0.6732 -0.2651
H9 -1.9552 1.4297 -0.7125   -1.9552 1.4297 -0.7125
H10 1.9552 1.4297 -0.7125   1.9552 1.4297 -0.7125
H11 1.9552 -1.4297 -0.7125   1.9552 -1.4297 -0.7125
H12 -1.9552 -1.4297 -0.7125   -1.9552 -1.4297 -0.7125
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5778 1.0993 2.3409 1.5307 1.5307 2.1136 2.1136 2.4001 2.4001 3.2050 3.2050
C2 1.5778 2.3409 1.0993 2.1136 2.1136 1.5307 1.5307 3.2050 3.2050 2.4001 2.4001
H3 1.0993 2.3409 2.7074 2.2736 2.2736 2.9689 2.9689 2.9285 2.9285 4.0395 4.0395
H4 2.3409 1.0993 2.7074 2.9689 2.9689 2.2736 2.2736 4.0395 4.0395 2.9285 2.9285
C5 1.5307 2.1136 2.2736 2.9689 2.6139 2.9403 1.3464 1.0921 3.3785 3.9069 2.2456
C6 1.5307 2.1136 2.2736 2.9689 2.6139 1.3464 2.9403 3.3785 1.0921 2.2456 3.9069
C7 2.1136 1.5307 2.9689 2.2736 2.9403 1.3464 2.6139 3.9069 2.2456 1.0921 3.3785
C8 2.1136 1.5307 2.9689 2.2736 1.3464 2.9403 2.6139 2.2456 3.9069 3.3785 1.0921
H9 2.4001 3.2050 2.9285 4.0395 1.0921 3.3785 3.9069 2.2456 3.9104 4.8444 2.8594
H10 2.4001 3.2050 2.9285 4.0395 3.3785 1.0921 2.2456 3.9069 3.9104 2.8594 4.8444
H11 3.2050 2.4001 4.0395 2.9285 3.9069 2.2456 1.0921 3.3785 4.8444 2.8594 3.9104
H12 3.2050 2.4001 4.0395 2.9285 2.2456 3.9069 3.3785 1.0921 2.8594 4.8444 3.9104
Maximum atom distance is 4.8444Å between atoms H9 and H11.
picture of Dewar Benzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 120.919 C2 C1 C3 120.919
C2 C1 C5 85.666 C2 C1 C6 85.666
C3 C1 C5 118.731 C3 C1 C6 118.731
C5 C1 C6 117.259
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.666 C1 C2 H8 85.666
C1 C5 H8 94.334 C1 C5 H9 131.718
C1 C6 H7 94.334 C1 C6 H10 131.718
C2 H7 C6 94.334 C2 H7 H11 131.718
C2 H8 C5 94.334 C2 H8 H12 131.718
C4 C2 H7 118.731 C4 C2 H8 118.731
C5 H8 H12 133.844 C6 H7 H11 133.844
H7 C6 H10 133.844 H8 C5 H9 133.844

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.